Molecule

ID:79853

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO
Molecular Mass
185.22184
Exact Mass
185.08406398
Charge
0
InChI
InChI=1S/C12H11NO/c1-9(14)6-7-10-8-13-12-5-3-2-4-11(10)12/h2-8,13H,1H3
InChIKey
YJRJWAUDTYJBNF-UHFFFAOYSA-N
Canonic Smiles
CC(=O)/C=C/c1c[nH]c2c1cccc2
Isomeric Smiles
[nH]1cc(c2ccccc12)/C=C/C(=O)C
Calculated Properties
JChem
Acid pKa
16.213243
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5644739
LogD (pH = 7.4)
2.5644739
Log P
2.5644739
Molar Refractivity
57.6975
Polarizability
22.875858
Polar Surface Area
32.86
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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